GENERAL INFO

Title: 000131583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 N 1 O 2 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1141.14751176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3302 -0.4036 -1.3796 1.9585

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9155 -113.4636 -109.8700 -23.7329 17.4425 0.3008

JOB |

Energies

Energy Value Units
SCF Done: -1141.14753563 Eh
Zero-point correction 0.194143 Eh
Thermal correction to Energy 0.208423 Eh
Thermal correction to Enthalpy 0.209368 Eh
Thermal correction to Gibbs Free Energy 0.151722 Eh
Sum of electronic and zero-point Energies -1140.953393 Eh
Sum of electronic and thermal Energies -1140.939112 Eh
Sum of electronic and thermal Enthalpies -1140.938168 Eh
Sum of electronic and thermal Free Energies -1140.995814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3246 0.1742 1.4322 1.9586

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2248 -111.1522 -110.6816 28.6429 5.6724 1.2806

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